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CaZrO3

Alexandria ALEX

Alex-ID: agm002302729 · Space group: Imma (#74)

Basic Information

Formula
CaZrO3
Alex-ID
agm002302729
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
135.36
ų
Cell a
5.7585
Å
Cell b
5.7582
Å
Cell c
5.7581
Å
α angle
90.32
°
β angle
120.42
°
γ angle
119.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZrO3
Ca
2.00 · 20.0%
O
6.00 · 60.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-3.6489
eV/atom
Corrected total energy
-87.3387
eV
Raw total energy
-83.1250
eV

Electronic Structure

Indirect band gap
3.4355
eV
Direct band gap
3.4355
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

CaZrO3

Computed at

2019-01-09 01:39:28

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002302729).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002302729
data_agm002302729
_cell_length_a     5.75853
_cell_length_b     5.75817
_cell_length_c     5.75813
_cell_angle_alpha  90.32443
_cell_angle_beta   120.42117
_cell_angle_gamma  119.21103
_cell_volume       135.36018
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.47248 0.25007 0.72244 1.00000
  Ca2 Ca 0.52753 0.74997 0.27756 1.00000
  O1 O 0.00004 0.18335 0.68334 1.00000
  O2 O 0.50000 0.31666 0.31668 1.00000
  O3 O 0.99997 0.81667 0.31666 1.00000
  O4 O 0.49999 0.68337 0.68331 1.00000
  O5 O 0.88052 0.25005 0.13046 1.00000
  O6 O 0.11946 0.74995 0.86954 1.00000
  Zr1 Zr 1.00000 0.00001 1.00000 1.00000
  Zr2 Zr 0.00000 0.50001 0.50000 1.00000
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